N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C21H25N5O3S — CID 16518022

IUPACN-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nc2ccccc21
InChIInChI=1S/C21H25N5O3S/c1-3-12-25-16-7-5-4-6-15(16)22-20(25)30-13-17(27)24-26-18(28)21(23-19(26)29)10-8-14(2)9-11-21/h3-7,14H,1,8-13H2,2H3,(H,23,29)(H,24,27)
InChIKeyMYENOTJSDDXWBU-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.85
Rot. Bonds6

About N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518022) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518022
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nc2ccccc21
InChIInChI=1S/C21H25N5O3S/c1-3-12-25-16-7-5-4-6-15(16)22-20(25)30-13-17(27)24-26-18(28)21(23-19(26)29)10-8-14(2)9-11-21/h3-7,14H,1,8-13H2,2H3,(H,23,29)(H,24,27)
InChIKeyMYENOTJSDDXWBU-UHFFFAOYSA-N
XLogP2.85
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 33325390
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 30165230
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866762
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2112844
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
3-indol-1-yl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 24545908
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981

Frequently Asked Questions

What is the IUPAC name of N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518022) is N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nc2ccccc21.
What is the InChIKey of N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is MYENOTJSDDXWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-12-25-16-7-5-4-6-15(16)22-20(25)30-13-17(27)24-26-18(28)21(23-19(26)29)10-8-14(2)9-11-21/h3-7,14H,1,8-13H2,2H3,(H,23,29)(H,24,27).
What are the key properties of N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 427.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).